def test_torsiondrive_factory_index():
"""
Test making an index with a torsiondrive factory the index should tag the torsion atoms.
"""
factory = TorsiondriveDatasetFactory()
mol = Molecule.from_smiles("CC")
mol.properties["atom_map"] = {0: 0, 1: 1, 2: 2, 3: 3}
index = factory.create_index(mol)
assert index == mol.to_smiles(isomeric=True, explicit_hydrogens=True, mapped=True)
def test_torsiondrive_index():
"""
Test generating an index using torsiondrive, this should tag the atoms in the torsion.
"""
mol = Molecule.from_file(get_data("methanol.sdf"))
mol.properties["atom_map"] = {4: 0, 0: 1, 1: 2, 5: 3}
factory = TorsiondriveDatasetFactory()
index = factory.create_index(mol)
tags = ["[C:2]", "[H:1]", "[O:3]", "[H:4]"]
for tag in tags:
assert tag in index
def get_torsiondrive_index(molecule: off.Molecule) -> str:
"""
Generate a QCSubmit torsiondrive dataset index name for the molecule with an atom map.
"""
factory = TorsiondriveDatasetFactory()
return factory.create_index(molecule)